4-amino-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]-1,5-diazecane-3-carboxamide

C34H62FN7O2 — CID 155151071

IUPAC4-amino-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]-1,5-diazecane-3-carboxamide
SMILESCC1NCC(F)CCC(C2(C)CCCCC2)NC(N)C1C(=O)NC1CNCCC1C1CCN(C(=O)C2CCN(C)CC2)CC1
InChIInChI=1S/C34H62FN7O2/c1-23-30(31(36)40-29(8-7-26(35)21-38-23)34(2)14-5-4-6-15-34)32(43)39-28-22-37-16-9-27(28)24-12-19-42(20-13-24)33(44)25-10-17-41(3)18-11-25/h23-31,37-38,40H,4-22,36H2,1-3H3,(H,39,43)
InChIKeyNKBKEJHPXVQEQZ-UHFFFAOYSA-N
MW619.92 g/mol
LogP2.60
Rot. Bonds5

About 4-amino-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]-1,5-diazecane-3-carboxamide

4-amino-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]-1,5-diazecane-3-carboxamide (PubChem CID 155151071) has the molecular formula C34H62FN7O2 and a molecular weight of 619.92 g/mol. Its IUPAC name is 4-amino-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]-1,5-diazecane-3-carboxamide.

Molecular Properties

Compound Name4-amino-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]-1,5-diazecane-3-carboxamide
PubChem CID155151071
Molecular FormulaC34H62FN7O2
Molecular Weight619.92 g/mol
Exact Mass619.49
IUPAC Name4-amino-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]-1,5-diazecane-3-carboxamide
SMILESCC1NCC(F)CCC(C2(C)CCCCC2)NC(N)C1C(=O)NC1CNCCC1C1CCN(C(=O)C2CCN(C)CC2)CC1
InChIInChI=1S/C34H62FN7O2/c1-23-30(31(36)40-29(8-7-26(35)21-38-23)34(2)14-5-4-6-15-34)32(43)39-28-22-37-16-9-27(28)24-12-19-42(20-13-24)33(44)25-10-17-41(3)18-11-25/h23-31,37-38,40H,4-22,36H2,1-3H3,(H,39,43)
InChIKeyNKBKEJHPXVQEQZ-UHFFFAOYSA-N
XLogP2.60
TPSA114.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.92
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]-1,5-diazecane-3-carboxamide?
The IUPAC name of 4-amino-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]-1,5-diazecane-3-carboxamide (CID 155151071) is 4-amino-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]-1,5-diazecane-3-carboxamide.
What is the SMILES notation for 4-amino-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]-1,5-diazecane-3-carboxamide?
The canonical SMILES for 4-amino-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]-1,5-diazecane-3-carboxamide is CC1NCC(F)CCC(C2(C)CCCCC2)NC(N)C1C(=O)NC1CNCCC1C1CCN(C(=O)C2CCN(C)CC2)CC1.
What is the InChIKey of 4-amino-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]-1,5-diazecane-3-carboxamide?
The InChIKey is NKBKEJHPXVQEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62FN7O2/c1-23-30(31(36)40-29(8-7-26(35)21-38-23)34(2)14-5-4-6-15-34)32(43)39-28-22-37-16-9-27(28)24-12-19-42(20-13-24)33(44)25-10-17-41(3)18-11-25/h23-31,37-38,40H,4-22,36H2,1-3H3,(H,39,43).
What are the key properties of 4-amino-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]-1,5-diazecane-3-carboxamide?
4-amino-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]-1,5-diazecane-3-carboxamide has a molecular weight of 619.92 g/mol, XLogP of 2.60, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]-1,5-diazecane-3-carboxamide is sourced from PubChem (CID 155151071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).